Dear francois,
can we use GAMESS to get RESP charges?
I've been optimize ETOH use 6-31.G in GAMESS. I also get charges.
My question. How to convert Gamess Output to Tripos Mol2 Format?
thank you very much
setyanto
On Sat, Feb 5, 2011 at 4:03 PM, FyD <fyd.q4md-forcefieldtools.org> wrote:
> Dear Mattei,
>
> > Thanks Francois for your suggestions.
> > I could solvate ethanol by itself and then equilibrate by MD to
> > obtain the correct density.
> >
> > Now I have another question. Once I did this, how can I solvate my
> > organic molecule with the equilibrated ethanol box?
>
> You simply need to use your newly designed EtOH box as you would use
> the TIP3P one in LEaP. See the "solvatebox" or "solvateoct" commands
> in LEaP in the AmberTools manual.
>
> - you load the FF of your choice using a leaprc...cmd file in LEaP
> - you load the FF library of your EtOH box
> - you load the FF library of your molecule
> - you solvate your molecule using your EtOH box
>
> regards, Francois
>
>
>
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Received on Mon Feb 14 2011 - 00:30:02 PST
